ion-CSP 2.1.5__py3-none-any.whl → 2.1.8__py3-none-any.whl

ion_csp-2.1.8.dist-info/RECORD

@@ -0,0 +1,43 @@
+ion_CSP/__init__.py,sha256=9fEgjaiU5zoBKrOtVe14YmIhZJkFf_8u26EnBlod6Tw,374
+ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
+ion_CSP/convert_SMILES.py,sha256=78StHwYm_hkP0CZhxa_AM5ywnjy6TGBNm6edyzhMTZ4,15337
+ion_CSP/empirical_estimate.py,sha256=bnV8Ak_UA5dWv-e4enChc-aAJ_2mlvtObxBZPmCbrsI,33965
+ion_CSP/gen_opt.py,sha256=F_gEopuOO-b-tHfS0V4OMeThktY2QvPGWCVRXOCemfk,21605
+ion_CSP/identify_molecules.py,sha256=GxDWq815Bk_Fq_SR8fe-dbrbEi1YgATVa7UINw3hAu4,5535
+ion_CSP/log_and_time.py,sha256=Db53LAM2KH_ty6M9_5FF8xDGiULgExh7pcKOvFtS7DQ,11697
+ion_CSP/mlp_opt.py,sha256=uJaqjNYLzc4dRogNcGIP_Ukta_fMd5YdYVf9cNweOA4,7029
+ion_CSP/read_mlp_density.py,sha256=KwVgniroT46uFQ7_HROd5Fk9YxJCMip1jnufWvHHEiw,12104
+ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
+ion_CSP/task_manager.py,sha256=-tZXcK9S2igh--K_Ry_SSk0w4UEI6rqu4L48FIRUNyk,16576
+ion_CSP/upload_download.py,sha256=HXxVQMUydEoHe2vV89wR7De4Ut1lEte6pmp8Q82decI,23800
+ion_CSP/vasp_processing.py,sha256=fuDqJU7vy3TGbvPFJMBXgN2C-VFCndcdkWCMJ0DqHfE,33249
+ion_CSP/model/model.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
+ion_CSP/model/options/README.md,sha256=ifoeNXF2CfwqUjt3Xmh5qUl-e4hfP4eMV4EkqV7GU30,182
+ion_CSP/model/options/model.ckpt-4000000.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
+ion_CSP/param/INCAR_0,sha256=qh0cOez9-Lv0wVyf6bCrQ92kWiioOsx-tXthcx2GXtE,295
+ion_CSP/param/INCAR_1,sha256=GhWmKUcG01XYISIBOoPRSEEtTgbLeZd7-VeZE5WvXnY,351
+ion_CSP/param/INCAR_2,sha256=951-1SxWO3pZjXmTWcOeDAnaSpUuepyn2FzOXegwRIU,319
+ion_CSP/param/INCAR_3,sha256=zX6W-oX2xTYc8OEkbfzJiyapI2-uBrMpAJcyyypRJ1E,319
+ion_CSP/param/POTCAR_C,sha256=BygEoI0xTgy87Xvqko948Rfj5Nw-qAkwhfd5CvJQ5yA,209530
+ion_CSP/param/POTCAR_H,sha256=ypnE6_RSPVdygq79elXWiZ7gIj6rGVP2VeRXbzY6c74,142686
+ion_CSP/param/POTCAR_N,sha256=n9-vHqk9sJ6A3C3e1yTw9r9SZKDJc1mArgcfdJ0APA4,213434
+ion_CSP/param/POTCAR_O,sha256=S5LYsbk2ZWoDj6hLxRucM48wNHgf7BQcCylgwGdL4hA,222698
+ion_CSP/param/g16_sub.sh,sha256=WOxXhBiPjpZ8eJwdLdLtCfVsWPWh0USxrBbX9u3cunk,519
+ion_CSP/param/sub_final.sh,sha256=jQSEgNThM8UJT4Vd6AzBFeccn-xoqG-fpSTiXmwzZhM,3222
+ion_CSP/param/sub_ori.sh,sha256=JBERlc-VOVCNaKGwiJR8oq7Nyf0KV4JpHEVT5sE5s8E,2497
+ion_CSP/param/sub_supple.sh,sha256=23cam7WyW7-80J8O-Bs45qYkabk3mxZDgiHZvf48KBM,1887
+ion_CSP/run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
+ion_CSP/run/main_CSP.py,sha256=UaYHlh7BSxar4uGppPi-V0cFDpB14212Oy6gta59LfA,5898
+ion_CSP/run/main_EE.py,sha256=4L0VbbgUaYaDJM-6EjffphxMoWAHaZchEaSCVJxsdls,6345
+ion_CSP/run/run_convert_SMILES.py,sha256=85a8-UXPxPo3Yw_iYED_QF47yNTvYRnJHm3PC1d-d_Q,2056
+ion_CSP/run/run_empirical_estimate.py,sha256=U_yvQ5gMiBkDEabHXLJSAEm0EzGHhSKs6xmWoEC_gjc,2831
+ion_CSP/run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,2727
+ion_CSP/run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
+ion_CSP/run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
+ion_CSP/run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
+ion_csp-2.1.8.dist-info/licenses/LICENSE,sha256=yeL9PshY_rGAt3GKqn8U7NafHifpmZipb-Owu0DDrHo,1070
+ion_csp-2.1.8.dist-info/METADATA,sha256=w6C2UdafCraaU8Cl-5kPRC6Q0BXAPZ8AzQ2anwCeAIg,6314
+ion_csp-2.1.8.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+ion_csp-2.1.8.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
+ion_csp-2.1.8.dist-info/top_level.txt,sha256=aYZa43dDebjLpWPN6bDIlBb6BVwA8gk4ajEjDDK9b9I,8
+ion_csp-2.1.8.dist-info/RECORD,,

{ion_csp-2.1.5.dist-info → ion_csp-2.1.8.dist-info}/licenses/LICENSE

@@ -1,4 +1,4 @@
-MIT License
+# MIT License
 
 Copyright (c) [2025] [ion_CSP]
 

{ion_csp-2.1.5.dist-info → ion_csp-2.1.8.dist-info}/top_level.txt

@@ -1,2 +1 @@
 ion_CSP
-run

ion_csp-2.1.5.dist-info/RECORD

@@ -1,44 +0,0 @@
-ion_CSP/__init__.py,sha256=L5DyCHC4xoiu_KnOW1rVheNbNVooNtuyr75m1z6YbkU,374
-ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
-ion_CSP/convert_SMILES.py,sha256=4fndMcuIEypYtkXWBoS7W7uEXkZXVLeMDshdXEIk5kY,13864
-ion_CSP/empirical_estimate.py,sha256=_U5VRWSIAiJGcxnP3mnCHn8zKzviFEQhQwN7TjPTnCU,29089
-ion_CSP/gen_opt.py,sha256=e_B0OIRb7nnrNGKuM8PttuRdwOkOH1YtZwBkP7GIZv8,19660
-ion_CSP/identify_molecules.py,sha256=hFKXS0Jjd7LyMsYGc9RmnoRPu1ibXF9fYO_9lR3wTfo,4634
-ion_CSP/log_and_time.py,sha256=-RCycW1VB7sa3bjQZiF7c8i73iam8S41qgJxlHRqJaw,9406
-ion_CSP/mlp_opt.py,sha256=ox4Qxg4D6WzrB8dxVnUWmAngnOA_wdcInP5UhBWsH4c,5535
-ion_CSP/read_mlp_density.py,sha256=3N7kgM2RCe1gbP8QxpgtwYRaj77w4niNglWA5VDoQsk,11209
-ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
-ion_CSP/task_manager.py,sha256=pz9xPkCFBpKmeZFgylfUV5iSs4tgbasTZkX0m3lIlWE,16568
-ion_CSP/upload_download.py,sha256=Hiz5jKOy9x26hJJdcpt-owQdVUbzzGuGOelro6JozY8,23801
-ion_CSP/vasp_processing.py,sha256=TshMNs7fA0zABvk4sKlVjofJFwGH9DVYcCGbcUpoH1s,31542
-ion_CSP/model/model.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
-ion_CSP/model/options/README.md,sha256=ifoeNXF2CfwqUjt3Xmh5qUl-e4hfP4eMV4EkqV7GU30,182
-ion_CSP/model/options/model.ckpt-4000000.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
-ion_CSP/param/INCAR_0,sha256=qh0cOez9-Lv0wVyf6bCrQ92kWiioOsx-tXthcx2GXtE,295
-ion_CSP/param/INCAR_1,sha256=GhWmKUcG01XYISIBOoPRSEEtTgbLeZd7-VeZE5WvXnY,351
-ion_CSP/param/INCAR_2,sha256=951-1SxWO3pZjXmTWcOeDAnaSpUuepyn2FzOXegwRIU,319
-ion_CSP/param/INCAR_3,sha256=zX6W-oX2xTYc8OEkbfzJiyapI2-uBrMpAJcyyypRJ1E,319
-ion_CSP/param/POTCAR_C,sha256=BygEoI0xTgy87Xvqko948Rfj5Nw-qAkwhfd5CvJQ5yA,209530
-ion_CSP/param/POTCAR_H,sha256=ypnE6_RSPVdygq79elXWiZ7gIj6rGVP2VeRXbzY6c74,142686
-ion_CSP/param/POTCAR_N,sha256=n9-vHqk9sJ6A3C3e1yTw9r9SZKDJc1mArgcfdJ0APA4,213434
-ion_CSP/param/POTCAR_O,sha256=S5LYsbk2ZWoDj6hLxRucM48wNHgf7BQcCylgwGdL4hA,222698
-ion_CSP/param/g16_sub.sh,sha256=WOxXhBiPjpZ8eJwdLdLtCfVsWPWh0USxrBbX9u3cunk,519
-ion_CSP/param/sub_final.sh,sha256=jQSEgNThM8UJT4Vd6AzBFeccn-xoqG-fpSTiXmwzZhM,3222
-ion_CSP/param/sub_ori.sh,sha256=JBERlc-VOVCNaKGwiJR8oq7Nyf0KV4JpHEVT5sE5s8E,2497
-ion_CSP/param/sub_supple.sh,sha256=23cam7WyW7-80J8O-Bs45qYkabk3mxZDgiHZvf48KBM,1887
-ion_csp-2.1.5.dist-info/licenses/LICENSE,sha256=2J6A8GT2iIf2LhuWO1_0ilgx7ijzzpQ2BXU7rHKe8Cc,1068
-run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
-run/main_CSP.py,sha256=UaYHlh7BSxar4uGppPi-V0cFDpB14212Oy6gta59LfA,5898
-run/main_EE.py,sha256=4L0VbbgUaYaDJM-6EjffphxMoWAHaZchEaSCVJxsdls,6345
-run/run_convert_SMILES.py,sha256=85a8-UXPxPo3Yw_iYED_QF47yNTvYRnJHm3PC1d-d_Q,2056
-run/run_empirical_estimate.py,sha256=U_yvQ5gMiBkDEabHXLJSAEm0EzGHhSKs6xmWoEC_gjc,2831
-run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,2727
-run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
-run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
-run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
-run/update_changelog.py,sha256=ShnVG7v3qSQAzWUA90bFbWGwI3lwfbA_ugov6avS3jU,2121
-ion_csp-2.1.5.dist-info/METADATA,sha256=YmomKcyGXzBZ-e9GWVpM2txQjPBlF6sAORk3sZ7Fw-0,6554
-ion_csp-2.1.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-ion_csp-2.1.5.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
-ion_csp-2.1.5.dist-info/top_level.txt,sha256=Vp0RHefYscYU7uQ4Fu6bOKhC_ASrdGOzZxYfN5r0f2M,12
-ion_csp-2.1.5.dist-info/RECORD,,

run/update_changelog.py

@@ -1,68 +0,0 @@
-import subprocess
-
-
-def get_commit_details():
-    # 获取提交信息，包括哈希、日期和消息
-    result = subprocess.run(
-        ["git", "log", "--pretty=format:%h %ad %s", "--date=short"],
-        capture_output=True,
-        text=True,
-    )
-    return result.stdout.splitlines()
-
-
-def get_commit_tags():
-    # 获取每个提交的标签信息
-    tags = {}
-    commits = get_commit_details()
-    for commit in commits:
-        hash_value = commit.split(" ")[0]
-        result = subprocess.run(
-            ["git", "tag", "--points-at", hash_value], capture_output=True, text=True
-        )
-        tag_list = result.stdout.strip().splitlines()
-        tags[hash_value] = tag_list
-    return tags
-
-
-def generate_changelog(commit_details, tags):
-    changelog_path = "CHANGELOG.md"
-
-    # 生成变更日志内容
-    new_changelog_content = []
-
-    # 添加标题
-    new_changelog_content.append("# Changelog\n\n")
-
-    # 添加每个提交的详细信息
-    for detail in commit_details:
-        hash_value, date, *message = detail.split(" ")
-        message = " ".join(message)  # 重新组合提交信息
-
-        # 检查是否有标签
-        if tags.get(hash_value):
-            # 添加标签信息
-            for tag in tags[hash_value]:
-                new_changelog_content.append(f"## {tag}\n")
-
-            # 添加提交信息
-            new_changelog_content.append(f"### {hash_value} ({date})\n")
-            new_changelog_content.append(f"{message}\n\n")
-        else:
-            # 如果没有标签，直接添加提交信息
-            new_changelog_content.append(f"### {hash_value} ({date})\n")
-            new_changelog_content.append(f"{message}\n\n")
-
-    # 写入 CHANGELOG.md
-    with open(changelog_path, "w") as file:
-        file.writelines(new_changelog_content)
-
-
-if __name__ == "__main__":
-    commit_details = get_commit_details()
-    tags = get_commit_tags()  # 获取每个提交的标签信息
-    if commit_details:
-        generate_changelog(commit_details, tags)
-        print("CHANGELOG.md has been updated.")
-    else:
-        print("No new commits found.")